methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate

C31H34BIN2O8 — CID 135598437

IUPACmethyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
SMILESCOC(=O)N1C(=O)[C@@H]2[C@@H](CC(C(C)C)=C3[C@@H](CC/C(=C/c4cc(I)c(O)c(OC)c4)c4ccccn4)OB(O)C[C@@H]32)C1=O
InChIInChI=1S/C31H34BIN2O8/c1-16(2)19-14-20-27(30(38)35(29(20)37)31(39)42-4)21-15-32(40)43-24(26(19)21)9-8-18(23-7-5-6-10-34-23)11-17-12-22(33)28(36)25(13-17)41-3/h5-7,10-13,16,20-21,24,27,36,40H,8-9,14-15H2,1-4H3/b18-11-/t20-,21+,24-,27-/m1/s1
InChIKeyLSLMGKQZAWWEPY-LLMKPFLNSA-N
MW700.34 g/mol
LogP4.94
Rot. Bonds7

About methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate

methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate (PubChem CID 135598437) has the molecular formula C31H34BIN2O8 and a molecular weight of 700.34 g/mol. Its IUPAC name is methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
PubChem CID135598437
Molecular FormulaC31H34BIN2O8
Molecular Weight700.34 g/mol
Exact Mass700.15
IUPAC Namemethyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
SMILESCOC(=O)N1C(=O)[C@@H]2[C@@H](CC(C(C)C)=C3[C@@H](CC/C(=C/c4cc(I)c(O)c(OC)c4)c4ccccn4)OB(O)C[C@@H]32)C1=O
InChIInChI=1S/C31H34BIN2O8/c1-16(2)19-14-20-27(30(38)35(29(20)37)31(39)42-4)21-15-32(40)43-24(26(19)21)9-8-18(23-7-5-6-10-34-23)11-17-12-22(33)28(36)25(13-17)41-3/h5-7,10-13,16,20-21,24,27,36,40H,8-9,14-15H2,1-4H3/b18-11-/t20-,21+,24-,27-/m1/s1
InChIKeyLSLMGKQZAWWEPY-LLMKPFLNSA-N
XLogP4.94
TPSA135.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.34
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate?
The IUPAC name of methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate (CID 135598437) is methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate.
What is the SMILES notation for methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate?
The canonical SMILES for methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate is COC(=O)N1C(=O)[C@@H]2[C@@H](CC(C(C)C)=C3[C@@H](CC/C(=C/c4cc(I)c(O)c(OC)c4)c4ccccn4)OB(O)C[C@@H]32)C1=O.
What is the InChIKey of methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate?
The InChIKey is LSLMGKQZAWWEPY-LLMKPFLNSA-N. The full InChI is InChI=1S/C31H34BIN2O8/c1-16(2)19-14-20-27(30(38)35(29(20)37)31(39)42-4)21-15-32(40)43-24(26(19)21)9-8-18(23-7-5-6-10-34-23)11-17-12-22(33)28(36)25(13-17)41-3/h5-7,10-13,16,20-21,24,27,36,40H,8-9,14-15H2,1-4H3/b18-11-/t20-,21+,24-,27-/m1/s1.
What are the key properties of methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate?
methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate has a molecular weight of 700.34 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate is sourced from PubChem (CID 135598437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).